3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C32H39N5O9 — CID 10100629

About 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10100629) has the molecular formula C32H39N5O9 and a molecular weight of 637.69 g/mol. Its IUPAC name is 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10100629
• Molecular Formula: C32H39N5O9
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.27
• IUPAC Name: 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCCCCO[N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCN(Cc3ccccc3)CC2)=C(N)N1
• InChI: InChI=1S/C32H39N5O9/c1-22-27(31(38)44-18-7-2-3-8-19-45-37(42)43)28(24-12-9-13-25(20-24)36(40)41)29(30(33)34-22)32(39)46-26-14-16-35(17-15-26)21-23-10-5-4-6-11-23/h4-6,9-13,20,26,28,34H,2-3,7-8,14-19,21,33H2,1H3
• InChIKey: OINCPSPOXIOSHO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 189.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10100629) is 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCCCCO[N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCN(Cc3ccccc3)CC2)=C(N)N1.

What is the InChIKey of 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OINCPSPOXIOSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O9/c1-22-27(31(38)44-18-7-2-3-8-19-45-37(42)43)28(24-12-9-13-25(20-24)36(40)41)29(30(33)34-22)32(39)46-26-14-16-35(17-15-26)21-23-10-5-4-6-11-23/h4-6,9-13,20,26,28,34H,2-3,7-8,14-19,21,33H2,1H3.

What are the key properties of 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 637.69 g/mol, XLogP of 4.25, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-benzylpiperidin-4-yl) 5-O-(6-nitrooxyhexyl) 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10100629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).